N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine

C53H57N25O — CID 158668497

IUPACN-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine
SMILESC/C=C/CNc1ncnc2nc[nH]c12.CCCCNc1ncnc2nc[nH]c12.Cc1cccc(CNc2ncnc3nc[nH]c23)c1.c1ccc(CNc2ncnc3nc[nH]c23)cc1.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H13N5.C12H11N5.C10H9N5O.C9H13N5.C9H11N5/c1-9-3-2-4-10(5-9)6-14-12-11-13(16-7-15-11)18-8-17-12;1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;2*1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18);1-5,7-8H,6H2,(H2,13,14,15,16,17);1-3,5-6H,4H2,(H2,11,12,13,14,15);5-6H,2-4H2,1H3,(H2,10,11,12,13,14);2-3,5-6H,4H2,1H3,(H2,10,11,12,13,14)/b;;;;3-2+
InChIKeyIDQRNSHVPPJHPN-HSKGZMRHSA-N
MW1060.21 g/mol
LogP8.70
Rot. Bonds16

About N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine

N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine (PubChem CID 158668497) has the molecular formula C53H57N25O and a molecular weight of 1060.21 g/mol. Its IUPAC name is N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine
PubChem CID158668497
Molecular FormulaC53H57N25O
Molecular Weight1060.21 g/mol
Exact Mass1059.52
IUPAC NameN-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine
SMILESC/C=C/CNc1ncnc2nc[nH]c12.CCCCNc1ncnc2nc[nH]c12.Cc1cccc(CNc2ncnc3nc[nH]c23)c1.c1ccc(CNc2ncnc3nc[nH]c23)cc1.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H13N5.C12H11N5.C10H9N5O.C9H13N5.C9H11N5/c1-9-3-2-4-10(5-9)6-14-12-11-13(16-7-15-11)18-8-17-12;1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;2*1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18);1-5,7-8H,6H2,(H2,13,14,15,16,17);1-3,5-6H,4H2,(H2,11,12,13,14,15);5-6H,2-4H2,1H3,(H2,10,11,12,13,14);2-3,5-6H,4H2,1H3,(H2,10,11,12,13,14)/b;;;;3-2+
InChIKeyIDQRNSHVPPJHPN-HSKGZMRHSA-N
XLogP8.70
TPSA345.59 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.21
LogP ≤ 58.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine (CID 158668497) is N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine is C/C=C/CNc1ncnc2nc[nH]c12.CCCCNc1ncnc2nc[nH]c12.Cc1cccc(CNc2ncnc3nc[nH]c23)c1.c1ccc(CNc2ncnc3nc[nH]c23)cc1.c1coc(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine?
The InChIKey is IDQRNSHVPPJHPN-HSKGZMRHSA-N. The full InChI is InChI=1S/C13H13N5.C12H11N5.C10H9N5O.C9H13N5.C9H11N5/c1-9-3-2-4-10(5-9)6-14-12-11-13(16-7-15-11)18-8-17-12;1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;2*1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18);1-5,7-8H,6H2,(H2,13,14,15,16,17);1-3,5-6H,4H2,(H2,11,12,13,14,15);5-6H,2-4H2,1H3,(H2,10,11,12,13,14);2-3,5-6H,4H2,1H3,(H2,10,11,12,13,14)/b;;;;3-2+.
What are the key properties of N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine?
N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine has a molecular weight of 1060.21 g/mol, XLogP of 8.70, 16 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7H-purin-6-amine;N-[(E)-but-2-enyl]-7H-purin-6-amine;N-butyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 158668497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).